[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate

C27H26N2O3 — CID 59894026

IUPAC[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-4-27(2,3)26(31)32-29-24-18-14-22(15-19-24)25(30)28-23-16-12-21(13-17-23)11-10-20-8-6-5-7-9-20/h5-9,12-19,29H,4H2,1-3H3,(H,28,30)
InChIKeyUVLCXZUNNDXTEY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.64
Rot. Bonds6

About [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate

[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate (PubChem CID 59894026) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate
PubChem CID59894026
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-4-27(2,3)26(31)32-29-24-18-14-22(15-19-24)25(30)28-23-16-12-21(13-17-23)11-10-20-8-6-5-7-9-20/h5-9,12-19,29H,4H2,1-3H3,(H,28,30)
InChIKeyUVLCXZUNNDXTEY-UHFFFAOYSA-N
XLogP5.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
CID 22976421
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
3-[4-[(4-ethoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20994472
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
N-(4-benzamidophenyl)-4-(2-ethoxyethoxy)benzamide
CID 17235471
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
N-(4-anilinophenyl)-4-propoxybenzamide
CID 4938354

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate?
The IUPAC name of [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate (CID 59894026) is [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ONc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate?
The InChIKey is UVLCXZUNNDXTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-27(2,3)26(31)32-29-24-18-14-22(15-19-24)25(30)28-23-16-12-21(13-17-23)11-10-20-8-6-5-7-9-20/h5-9,12-19,29H,4H2,1-3H3,(H,28,30).
What are the key properties of [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate?
[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate has a molecular weight of 426.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate is sourced from PubChem (CID 59894026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).